| SpectraBase Spectrum ID |
BCL3Y8q55JI |
| Name |
Trans-3-trifluoromethylcinnamic acid, hex-4-yn-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
296.102414210 u |
| Formula |
C16H15F3O2 |
| InChI |
InChI=1S/C16H15F3O2/c1-3-6-14(4-2)21-15(20)10-9-12-7-5-8-13(11-12)16(17,18)19/h5,7-11,14H,4H2,1-2H3/b10-9+ |
| InChIKey |
CTKLGNPYFDQMQP-MDZDMXLPSA-N |
| Molecular Weight |
296.289 g/mol |
| SMILES |
C1=CC=C(C=C1\C=C\C(OC(CC)C#CC)=O)C(F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.806588 |
